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[
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true,
true
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0.3,
0.1
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[
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true,
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[
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[
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0.9713826... | [
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true,
true
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[
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true,
true
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PO_7692033392327362398554512 | 7692033392327362398554512982574384841110915721780054629184752587754721712700612970676635866785678938023323806644323109466654632698614795037790367263116030 | 2025-08-05T13:36:08 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -57.020975 | [
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[
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[
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true,
true
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] | [
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true,
true
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[
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true,
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0.6,
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50,
15,
15,
16,
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50
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PO_4474907741907364588698648 | 4474907741907364588698648710623313285059396592755599993716167048975645838673017245192893197265763124030860433873311826967683566711366946746874474925722146 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -95.978043 | [
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[
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[
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13.... | [
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PO_4490296432067091720027740 | 4490296432067091720027740197081343612075249291731689027201871952682561824425678383296014211080632321476257142728716612298768830851688721481530856638925668 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -25.967002 | [
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] | [
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true,
true
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PO_1300626650929327937130714 | 13006266509293279371307140467837895145980105031449301427834080329617023216505851536153014728656175571790622336035466743303978434699053899370639377215919838 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -18.214786 | [
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[
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true
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0.5
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50,
50,
16,
16
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PO_1269952922934927057131610 | 12699529229349270571316108923064220127108587371648070154171168630247585611029015262103222721312411154129370424192867681195865676087217670015248357702567284 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -73.778313 | [
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... | null | null | null | null | null | null | null | 0.422102 | 0.231763 | null | CO_2900634347731732218984952 | 2900634347731732218984952834928888693917622335497853119244271560730177174298958702185360021242238613438615139085935423165557498273826729198173729159131347 | 10711837249811247585531099612862684507525806398516541666550488964098435937018686090670763134757614703244322232388608186949196324166508916338475791063060810 | [
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[
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19... | [
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true,
true
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34,
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34
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PO_1287139338155391909560943 | 12871393381553919095609434560781323406934138935031962488644092718119735868581144123417251255996244813374645740057954488551010342808103497577078232685564381 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -59.252079 | [
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[
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0.099666... | null | null | null | null | null | null | null | 0.456422 | 0.228546 | null | CO_6833091504096327729161528 | 6833091504096327729161528817186718440412034313157042683285022145260740554298134743591409091098969375380221271718605866455313089377688044023137158556761883 | 4692419584684117249393257624432399456350636645747993594890326095385429494273539532563670471951027082991400237011313995430747588592432290984883876649082266 | [
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[
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[
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3.4626746... | [
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true,
true
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8
] | 14 | 2 | 2 | [
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PO_6609752767927984891308477 | 6609752767927984891308477275297010465811285044657888863424090009511685706868623050178464416595646926112052030168076454423106280941616339727841284175737692 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -22.888958 | [
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[
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[
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] | null | null | null | null | null | null | null | 0.371042 | 0.185521 | null | CO_4780580799896728577752041 | 4780580799896728577752041970925518469896565273741923100911180854846737568218775212767191177451972200980483942473992714046735140235531977144923446075329186 | 5293159201000075825146192823962742030915567014704546055420000614304815123985529716353236293947001856634874014709185404409881377566333786177771037570104843 | [
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[
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[
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] | [
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true,
true
] | Br2OV | Br2OV | A2BC | [
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0.5,
0.25,
0.25
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35,
23,
35,
8
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PO_7476373860472497365759821 | 7476373860472497365759821565344655068909418070400496198220883596213969543287226946555746001894327343636997252675480221398160199314797842889685135293569386 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -20.358951 | [
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[
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[
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] | null | null | null | null | null | null | null | 0.53515 | 0.267575 | null | CO_8143175865156554175938910 | 8143175865156554175938910487868564127360339011862584821031295526009983127060416904757451262751235132130312875252014502501185193294385637859757511458958007 | 2496209580967633812972954710825839592274794601761522350262379157782936292283704775218049337575052800489337262885919833389336818204140730315995936193281813 | [
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[
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[
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[
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[
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] | [
true,
true,
true
] | Ni2Se2 | NiSe | AB | [
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0.5,
0.5
] | [
34,
28,
28,
34
] | 4 | 2 | 2 | [
1,
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4.103668... | [
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true,
true
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"O",
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8,
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1,
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1,
8
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PO_2436795412701254504223498 | 2436795412701254504223498238023654151648753714760317349994114286303674712633319224318152013681857802379355222626540532701232507046784318272240967201873204 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -88.325524 | [
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[
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15.23059316
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[
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3.32422905,... | [
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true,
true
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PO_1311621523101170316223013 | 13116215231011703162230131167819812454931463006996978105079277496379582269266414565923257276718318394400088523484538151317031815120118546055548375607605854 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -166.577165 | [
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[
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[
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[
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0.04483359
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[
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[
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[
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true,
true
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0.6363636363636364,
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8,
8,
8,
8,
8
] | 22 | 3 | 2 | [
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PO_1688770569159777474632487 | 1688770569159777474632487039535840773099754512620677029748591922257864655096518941523276849085050126353792288140671519635255590162077431034346588163645730 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -159.547402 | [
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[
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[
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0.03711206,... | null | null | null | null | null | null | null | 0.547819 | 0.332683 | null | CO_4276938010557778586015527 | 427693801055777858601552731834496752444566142678959124888150220373558418445945720190099778463273649651821284133703161618741636510110680565642969730180289 | 216560408206314991379252291144364809061992687313031070746452561486056032953078651152284955869025418541594983595267903687209589643386556326047085017600437 | [
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[
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1... | [
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true,
true
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8
] | 22 | 3 | 2 | [
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PO_9484905540881834318810748 | 9484905540881834318810748374902493076860421409846532958371455023295071800764066546651122354121141106137780457476017940896412721666323669967530638836113030 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -26.363552 | [
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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] | [
true,
true,
true
] | AuCrTe4 | AuCrTe4 | A4BC | [
"Au",
"Cr",
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0.16666666666666666,
0.16666666666666666,
0.6666666666666666
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79
] | 6 | 3 | 2 | [
1,
1,
0
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"Massive_Atomic_Diversity_MAD_mad-val__index_97"
] | null | data/MD/3125/MD_1219383891038713899353125.json | null | 13377462361356709100954637784203757846151197726897473164050827812651003743789330694333372948416133024132734982540881032608108587078129487911224558839606836 | null | {"basis_set": "def2TZVPP", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "split": "val", "subset": "MC2D", "hash": "1219383891038713899353125781164763413681913919021723941359089300180401031802312... |
PO_7167550124684987458333099 | 7167550124684987458333099500161087610096648007587805230969939463647372426713088397752379064867408858346479381559711496172524105694801571098756142188402229 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -92.756716 | [
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[
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[
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[
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[
0,
... | null | null | null | null | null | null | null | 0.606062 | 0.357806 | null | CO_3652847351739837719724832 | 3652847351739837719724832352810096730907474484046360923937523522644160277957893978921143085587111129468331973039060833802038094363894070655752154506700436 | 8698284033800020419213661517219859321009725558652786428762162125882664390791595282255284400753457770263625221896113453438165604697503703222449932089994815 | [
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[
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[
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[
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[
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[
0,
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[
... | [
true,
true,
true
] | C4FeN4NiO2 | C4FeN4NiO2 | A4B4C2DE | [
"C",
"Fe",
"N",
"Ni",
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8
] | 12 | 5 | 2 | [
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] | [
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PO_1195403227579235560018790 | 11954032275792355600187904855289244335540658144951221101167514592527855424245905797809086007354150492716844379451751020657219865074904022268977217676309915 | 2025-08-05T13:36:09 | DS_xsog5nx0do2h_0 | 1 | VASP | DFT-PBEsol | -223.39715 | [
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[
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[
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[
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[
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[
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0.1606589... | null | null | null | null | null | null | null | 0.395336 | 0.183922 | null | CO_9152468360672834105554369 | 9152468360672834105554369209131941913869298373725039796174004221069271110513132824228816754883174220870512108483907598430967785628287777320011423503948316 | 536954407753982433164167257891308787590503607262859547782880426111985377605274807118275696539271782461467473237790069570447215770528678629632730344852172 | [
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[
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[
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] | [
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[
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[
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[
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[
2.3248903,
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... | [
true,
true,
true
] | C14H8N6O2Tl2 | C7H4N3OTl | A7B4C3DE | [
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"H",
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"O",
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6,
6,
6,
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8,
1
] | 32 | 5 | 2 | [
1,
1,
0
] | [
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] | null | data/MD/3125/MD_1219383891038713899353125.json | null | 7783308485998088019131097483050454695755860607573488770366899416175822289526997426679223650225426219185685668688842234503763374162425833095840554081863487 | null | {"basis_set": "def2TZVPP", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "split": "val", "subset": "MC2D", "hash": "1219383891038713899353125781164763413681913919021723941359089300180401031802312... |
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